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Octadecylphosphonic Acid
CAS: 4724-47-4 | C18H39O3P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4724-47-4
Molecular Formula:
C18H39O3P
Molecular Mass:
334.48 g/mol
Names and Synonyms:
Octadecylphosphonic Acid
Phosphonic acid, P-octadecyl-
Phosphonic acid, octadecyl-
P-Octadecylphosphonic acid
1-Octadecanephosphonic acid
Stearylphosphonic acid
Octadecylphosphonic acid
n-Octadecylphosphonic acid
Octadecanephosphonic acid
ODPA
1-Octadecylphosphonic acid
Identifiers:
SMILES:
CCCCCCCCCCCCCCCCCCP(=O)(O)O
InChI:
InChI=1S/C18H39O3P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(19,20)21/h2-18H2,1H3,(H2,19,20,21)
Key Properties
Melting Point
98.5-99 °C @ Solvent: Hexane
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 334.48 g/mol | CAS Common Chemistry |
| 334.48099999999994 g/mol | RDKit | |
| 334.26368173799995 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Octadecylphosphonic_acid | CAS Common Chemistry |
| Canonical SMILES | O=P(O)(O)CCCCCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C18H39O3P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(19,20)21/h2-18H2,1H3,(H2,19,20,21) | CAS Common Chemistry |
| InChI Key | InChIKey=FTMKAMVLFVRZQX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 98.5-99 °C @ Solvent: Hexane | CAS Common Chemistry |
| Name | Octadecylphosphonic acid | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 17 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 57.53 Ų | RDKit |
| LogP | 6.425600000000008 | RDKit |
| Molar Refractivity | 96.45710000000007 | RDKit |
